Information card for entry 1575565

Structure parameters

• Formula: C23 H24 F6 Fe N5 O5 S2
• Calculated formula: C23 H24 F6 Fe N5 O5 S2
• Title of publication: Rapid nitrite reduction enabled by secondary sphere hydrogen bonds within non-heme iron complexes.
• Authors of publication: LaDuca, Andrew R.; Gonder, Jared E.; Sarkar, Writhabrata; Gilbertson, John D.; Szymczak, Nathaniel K.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 39
• Pages of publication: 18364 - 18371
• a: 11.61513 ± 0.00015 Å
• b: 18.7796 ± 0.0002 Å
• c: 13.19575 ± 0.00019 Å
• α: 90°
• β: 111.126 ± 0.0015°
• γ: 90°
• Cell volume: 2684.91 ± 0.07 ų
• Cell temperature: 85 K
• Ambient diffraction temperature: 85 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No